1-O-tert-butyl 2-O-methyl (2S,5S)-5-(2-trimethylsilylethynyl)pyrrolidine-1,2-dicarboxylate

C16H27NO4Si — CID 71530207

IUPAC1-O-tert-butyl 2-O-methyl (2S,5S)-5-(2-trimethylsilylethynyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](C#C[Si](C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO4Si/c1-16(2,3)21-15(19)17-12(10-11-22(5,6)7)8-9-13(17)14(18)20-4/h12-13H,8-9H2,1-7H3/t12-,13-/m0/s1
InChIKeyVLCFBJOEVOBIES-STQMWFEESA-N
MW325.48 g/mol
LogP2.81
Rot. Bonds1

About 1-O-tert-butyl 2-O-methyl (2S,5S)-5-(2-trimethylsilylethynyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,5S)-5-(2-trimethylsilylethynyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 71530207) has the molecular formula C16H27NO4Si and a molecular weight of 325.48 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,5S)-5-(2-trimethylsilylethynyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,5S)-5-(2-trimethylsilylethynyl)pyrrolidine-1,2-dicarboxylate
PubChem CID71530207
Molecular FormulaC16H27NO4Si
Molecular Weight325.48 g/mol
Exact Mass325.17
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,5S)-5-(2-trimethylsilylethynyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](C#C[Si](C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO4Si/c1-16(2,3)21-15(19)17-12(10-11-22(5,6)7)8-9-13(17)14(18)20-4/h12-13H,8-9H2,1-7H3/t12-,13-/m0/s1
InChIKeyVLCFBJOEVOBIES-STQMWFEESA-N
XLogP2.81
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

O1-tert-Butyl O2,O5-dimethyl cis-pyrrolidine-1,2,5-tricarboxylate
CID 11066084
(2S,5S)-1-tert-butyl 2-ethyl 5-methylpyrrolidine-1,2-dicarboxylate
CID 69622155
O1-tert-butyl O2-methyl (2S,4R,5S)-4-fluoro-5-methyl-pyrrolidine-1,2-dicarboxylate
CID 122490074
O1-tert-butyl O2-methyl 4-fluoro-5-methyl-pyrrolidine-1,2-dicarboxylate
CID 138112997
1-O-tert-butyl 2-O-ethyl (2S,5R)-5-methylpyrrolidine-1,2-dicarboxylate
CID 10445193
1-O-tert-butyl 2-O,5-O-dimethyl (2S,5S)-pyrrolidine-1,2,5-tricarboxylate
CID 10989815
dimethyl(2S,5R)-5-((trimethylsilyl)ethynyl)pyrrolidine-1,2-dicarboxylate
CID 11161884
dimethyl (2S,5S)-5-(2-trimethylsilylethynyl)pyrrolidine-1,2-dicarboxylate
CID 11358058
(+/-)-1-tert-butyl 2,5-diethyl (2R,5S)-pyrrolidine-1,2,5-tricarboxylate
CID 11449879
1-O-tert-butyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 11544191
Boc-5(R)-methyl-L-proline methyl ester
CID 11791382
1-O-tert-butyl 2-O,5-O-dimethyl pyrrolidine-1,2,5-tricarboxylate
CID 14104455

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,5S)-5-(2-trimethylsilylethynyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,5S)-5-(2-trimethylsilylethynyl)pyrrolidine-1,2-dicarboxylate (CID 71530207) is 1-O-tert-butyl 2-O-methyl (2S,5S)-5-(2-trimethylsilylethynyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,5S)-5-(2-trimethylsilylethynyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,5S)-5-(2-trimethylsilylethynyl)pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1CC[C@@H](C#C[Si](C)(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,5S)-5-(2-trimethylsilylethynyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is VLCFBJOEVOBIES-STQMWFEESA-N. The full InChI is InChI=1S/C16H27NO4Si/c1-16(2,3)21-15(19)17-12(10-11-22(5,6)7)8-9-13(17)14(18)20-4/h12-13H,8-9H2,1-7H3/t12-,13-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,5S)-5-(2-trimethylsilylethynyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,5S)-5-(2-trimethylsilylethynyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 325.48 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,5S)-5-(2-trimethylsilylethynyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 71530207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).